3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one

C40H54O2 — CID 10120579

About 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one

3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 10120579) has the molecular formula C40H54O2 and a molecular weight of 566.87 g/mol. Its IUPAC name is 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
• PubChem CID: 10120579
• Molecular Formula: C40H54O2
• Molecular Weight: 566.87 g/mol
• Exact Mass: 566.41
• IUPAC Name: 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C\CC(C)C)C(C)(C)CC(O)C1=O
• InChI: InChI=1S/C40H54O2/c1-30(2)17-13-20-33(5)23-15-25-34(6)24-14-21-31(3)18-11-12-19-32(4)22-16-26-35(7)27-28-37-36(8)39(42)38(41)29-40(37,9)10/h11-16,18-28,30,38,41H,17,29H2,1-10H3/b12-11+,20-13-,21-14+,22-16+,25-15+,28-27+,31-18+,32-19+,33-23+,34-24+,35-26+
• InChIKey: CBQYRRCJWWHCKG-AYQHOUQYSA-N
• XLogP: 10.78
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.87
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one?

The IUPAC name of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one (CID 10120579) is 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one.

What is the SMILES notation for 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one?

The canonical SMILES for 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C\CC(C)C)C(C)(C)CC(O)C1=O.

What is the InChIKey of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one?

The InChIKey is CBQYRRCJWWHCKG-AYQHOUQYSA-N. The full InChI is InChI=1S/C40H54O2/c1-30(2)17-13-20-33(5)23-15-25-34(6)24-14-21-31(3)18-11-12-19-32(4)22-16-26-35(7)27-28-37-36(8)39(42)38(41)29-40(37,9)10/h11-16,18-28,30,38,41H,17,29H2,1-10H3/b12-11+,20-13-,21-14+,22-16+,25-15+,28-27+,31-18+,32-19+,33-23+,34-24+,35-26+.

What are the key properties of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one?

3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 566.87 g/mol, XLogP of 10.78, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 10120579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).